1-bromo-3,3,3-trifluoroprop-1-ene

• ChemBase ID: 100853
• Molecular Formular: C3H2BrF3
• Molecular Mass: 174.9471896
• Monoisotopic Mass: 173.92919672
• SMILES: FC(F)(F)/C=C/Br
• Canonical SMILES: Br/C=C/C(F)(F)F
• InChI: InChI=1S/C3H2BrF3/c4-2-1-3(5,6)7/h1-2H
• InChIKey: XRZHWZVROHBBAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3,3,3-trifluoroprop-1-ene
• IUPAC Traditional name: 1-bromo-3,3,3-trifluoroprop-1-ene
• Synonyms: (E)-1-Bromo-3,3,3-trifluoroprop-1-ene 98%; (Z)-1-Bromo-3,3,3-trifluoroprop-1-ene 98%; 1-BROMO-3,3,3-TRIFLUOROPROP-1-ENE

Database IDs

• CAS Number: 149597-47-7; 149597-48-8
• MDL Number: MFCD01862034; MFCD04037239
• PubChem SID: 162087820
• PubChem CID: 5708383

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.3397765
• LogD (pH = 7.4): 2.3397765
• Log P: 2.3397765
• Molar Refractivity: 24.2014 cm^3
• Polarizability: 8.912766 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39-39.5°C
• Boiling Point: 39-39.5°C; 57-58°C
• Flash Point: none°C
• Density: >1.5

Safety Information

• Storage Warning: Irritant; Irritant/Light Sensitive

Product Information

• Purity: 98%

DETAILS

Apollo Scientific Ltd - PC9761

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